Citation: Lian ZENG, Yu-He JIANG, Jin-Ting WU, Hong-Bo LI, Jian-Guo ZHANG. Molecular Design and Performance Studies of 4-(1, 2, 4-Triazole-5-yl) Furazan Derivatives as Promising Energetic Materials[J]. Chinese Journal of Structural Chemistry, ;2021, 40(7): 942-948. doi: 10.14102/j.cnki.0254–5861.2011–3061 shu

Molecular Design and Performance Studies of 4-(1, 2, 4-Triazole-5-yl) Furazan Derivatives as Promising Energetic Materials

Lian ZENG ^a ,
Yu-He JIANG ^a ,
Jin-Ting WU ^{a, b,,} ,
Hong-Bo LI ^a,, ,
Jian-Guo ZHANG ^b

a.
School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010, China
b.
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China

Corresponding author: Jin-Ting WU, wjt1234@163.com Hong-Bo LI, li-honggg@163.com
Received Date: 10 December 2020
Accepted Date: 25 January 2021

Fund Project: the Opening Project of State Key Laboratory of Explosion Science and Technology (Beijing Institute of Technology) KFJJ20-03MDoctoral Foundation of SWUST 17zx7128Major Special Projects of the Equipment Development Department of the Central Military Commission of China 14021001040305-5

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In this paper, eight 4-(1, 2, 4-triazole-5-yl) furazan (TZFZ) derivatives were designed, and the molecular configurations of TZFZ compounds were optimized by using the B3LYP/6-311+G* level. Meanwhile, the detonation performance, density, impact sensitivity, heat of formation and oxygen balance have been investigated. The results clearly and intuitively illustrate that the introduction of -NO₂ and coordination oxygen plays a pivotal role in increasing the density and heat of formation. In summary, the properties of these compounds are better than the traditional explosives RDX and TNT, especially the density and detonation pressure. Energetic evaluations showed that compounds B1 (P = 36.73 GPa; D = 8.98 km·s^-1, ρ = 1.88 g·cm^-3) and B7 (P = 38.51 GPa; D = 9.17 km·s^-1, ρ = 1.90 g·cm^-3) could be seen as promising candidates of energetic insensitive compounds with remarkable performance.
- density functional theory,
- 4-(1, 2, 4-triazole-5-yl)furazan derivatives,
- performance prediction,
- molecular design
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